Intramolecular hydrogen bonding in derivatives of 3-amino-propenethial

H. Raissi, A. F. Jalbout, M. Fazli, M. Yoosefian, H. Ghiassi, Z. Wang, A. De Leon*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Intramolecular H-bonds existing for derivatives of 3-aminopropenethial have been studied using the B3LYP/6-311+ +G** level of theory. The nature of these interactions, known as resonance assisted hydrogen bonds, has been discussed. The topological properties of the electron density distributions for N-H-S intramolecular bridges have been analyzed in terms of the Bader theory of atoms in molecules. Correlations between the H-bond strength and topological parameters have been also studied. Furthermore, we obtained the exact value of the intramolecular hydrogen bond energies by the related rotamers method.

Original languageEnglish
Pages (from-to)1497-1504
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number7
DOIs
StatePublished - 2009
Externally publishedYes

Keywords

  • DFT
  • Electron delocalization
  • Hydrogen bond strength
  • Theoretical calculations

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